3-phenylcyclohept-3-en-1-one

C13H14O — CID 100969952

IUPAC3-phenylcyclohept-3-en-1-one
SMILESO=C1CCCC=C(c2ccccc2)C1
InChIInChI=1S/C13H14O/c14-13-9-5-4-8-12(10-13)11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2
InChIKeyQHJYSKDWIBFTIJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP3.21
Rot. Bonds1

About 3-phenylcyclohept-3-en-1-one

3-phenylcyclohept-3-en-1-one (PubChem CID 100969952) has the molecular formula C13H14O and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-phenylcyclohept-3-en-1-one.

Molecular Properties

Compound Name3-phenylcyclohept-3-en-1-one
PubChem CID100969952
Molecular FormulaC13H14O
Molecular Weight186.25 g/mol
Exact Mass186.10
IUPAC Name3-phenylcyclohept-3-en-1-one
SMILESO=C1CCCC=C(c2ccccc2)C1
InChIInChI=1S/C13H14O/c14-13-9-5-4-8-12(10-13)11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2
InChIKeyQHJYSKDWIBFTIJ-UHFFFAOYSA-N
XLogP3.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-methyl-3-phenyl-1,4,5,6-tetrahydroinden-2-one
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(5E)-8-acetyl-6-phenyl-3,4,7,8-tetrahydro-2H-oxonin-9-one
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CID 10857019
benzene;cyclopentanone;hydrobromide
CID 174831294
[4-[(1E)-cycloocten-1-yl]phenyl]-phenylmethanone
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cycloheptane-1,3-dione
CID 4072367
1,1'-biphenyl;cycloheptane
CID 174877368
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Frequently Asked Questions

What is the IUPAC name of 3-phenylcyclohept-3-en-1-one?
The IUPAC name of 3-phenylcyclohept-3-en-1-one (CID 100969952) is 3-phenylcyclohept-3-en-1-one.
What is the SMILES notation for 3-phenylcyclohept-3-en-1-one?
The canonical SMILES for 3-phenylcyclohept-3-en-1-one is O=C1CCCC=C(c2ccccc2)C1.
What is the InChIKey of 3-phenylcyclohept-3-en-1-one?
The InChIKey is QHJYSKDWIBFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O/c14-13-9-5-4-8-12(10-13)11-6-2-1-3-7-11/h1-3,6-8H,4-5,9-10H2.
What are the key properties of 3-phenylcyclohept-3-en-1-one?
3-phenylcyclohept-3-en-1-one has a molecular weight of 186.25 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylcyclohept-3-en-1-one is sourced from PubChem (CID 100969952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).